QSAR Based Virtual screening derived Identification of a Novel Hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by Molecular Docking, Molecular Dynamics Simulation and MMGBSA calculation Approaches
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DOI: 10.1016/j.arabjc.2021.103499
Abstract: Congruous coronavirus drug targets and analogous lead molecules must be identified as quickly as possible to produce antiviral therapeutics against human coronavirus (HCoV SARS 3CLpro) infections. In the present communication, we bear recognized a HIT… read more here.
Keywords: virtual screening; based virtual; qsar based; simulation ... See more keywords
QSAR-Based Design of The More Potent Betulinic Acid Derivatives as HIV Maturation Inhibitor
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DOI: 10.12982/cmujns.2021.010
Abstract: In this study, we make QSAR models from 29 of BA derivatives’ HIV maturation inhibition activities against their 3D descriptors. The best model involve 5 descriptors as follows: 1/log EC50 = -462.275 + (69.213 ×… read more here.
Keywords: hiv maturation; derivatives hiv; acid; qsar based ... See more keywords